The charge transfer band solvent-dependence of [Ru(bpy)2(CNx)Cl]+, CNx=2,6-dimethylphenylisocyanide: a polarizable continuum model/time-dependent density functional theory study

Linear dependence between the energy maxima of the charge transfer (CT) bands simulated from the singlet excited states, calculated using TD CPCM, and the energy maxima of the experimental CT bands from the absorption spectrum of [Ru(bpy)2(CNx)Cl]+ in seven solvents of different polarity was used to produce calculated spectra that correlate very well with experiment.